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Public Member Functions | Private Attributes | List of all members
core::scoring::etable::coulomb::Coulomb Class Reference

#include <Coulomb.hh>

Inheritance diagram for core::scoring::etable::coulomb::Coulomb:
Inheritance graph
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Public Member Functions

 ~Coulomb () override
 
 Coulomb (methods::EnergyMethodOptions const &options)
 
 Coulomb (Coulomb const &src)
 
CoulombOP clone () const
 
void initialize ()
 Initilize constants. More...
 
Real eval_atom_atom_fa_elecE (Vector const &i_xyz, Real const i_charge, Vector const &j_xyz, Real const j_charge) const
 
Real eval_atom_atom_fa_elecE (Vector const &i_xyz, Real const i_charge, Vector const &j_xyz, Real const j_charge, DistanceSquared &d2) const
 Use a polynomial to smooth the transition between the regions in which the score is changing and the regions in which the score is held constant. More...
 
Real eval_dfa_elecE_dr_over_r (Real const dis2, Real const q1, Real const q2) const
 Get the key numeric value for derivative calculations i.e. the derivative of energy with respect to distance divided by the distance. More...
 
Real sigmoid_eps (Real R) const
 
Real sigmoid_deps_dr (Real R) const
 
Real max_dis () const
 
Real max_dis2 () const
 
Real min_dis () const
 
Real min_dis2 () const
 
bool smooth_fa_elec () const
 
Real die () const
 
bool no_dis_dep_die () const
 
void set_sigmoidal_die (bool const &setting)
 

Private Attributes

Real max_dis_
 
Real max_dis2_
 
Real min_dis_
 
Real min_dis2_
 
bool smooth_fa_elec_
 
Real low_poly_start_
 
Real low_poly_start2_
 
Real low_poly_end_
 
Real low_poly_end2_
 
numeric::CubicPolynomial low_poly_
 
Real hi_poly_start_
 
Real hi_poly_start2_
 
Real hi_poly_end_
 
Real hi_poly_end2_
 
numeric::CubicPolynomial hi_poly_
 
Real die_
 
bool no_dis_dep_die_
 
bool sigmoidal_die_
 
Real sigmoidal_D_
 
Real sigmoidal_D0_
 
Real sigmoidal_S_
 
Real C0_
 Precomputed constants. More...
 
Real C1_
 
Real C2_
 
Real min_dis_score_
 
Real dEfac_
 

Constructor & Destructor Documentation

◆ ~Coulomb()

core::scoring::etable::coulomb::Coulomb::~Coulomb ( )
inlineoverride

◆ Coulomb() [1/2]

core::scoring::etable::coulomb::Coulomb::Coulomb ( methods::EnergyMethodOptions const &  options)

◆ Coulomb() [2/2]

core::scoring::etable::coulomb::Coulomb::Coulomb ( Coulomb const &  src)

References initialize().

Member Function Documentation

◆ clone()

CoulombOP core::scoring::etable::coulomb::Coulomb::clone ( ) const

◆ die()

Real core::scoring::etable::coulomb::Coulomb::die ( ) const
inline

◆ eval_atom_atom_fa_elecE() [1/2]

Real core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE ( Vector const &  i_xyz,
Real const  i_charge,
Vector const &  j_xyz,
Real const  j_charge 
) const
inline

◆ eval_atom_atom_fa_elecE() [2/2]

Real core::scoring::etable::coulomb::Coulomb::eval_atom_atom_fa_elecE ( Vector const &  i_xyz,
Real const  i_charge,
Vector const &  j_xyz,
Real const  j_charge,
DistanceSquared d2 
) const
inline

Use a polynomial to smooth the transition between the regions in which the score is changing and the regions in which the score is held constant.

References C1_, C2_, hi_poly_, hi_poly_start2_, low_poly_, low_poly_end2_, low_poly_start2_, max_dis2_, min_dis_score_, no_dis_dep_die_, sigmoid_eps(), and sigmoidal_die_.

◆ eval_dfa_elecE_dr_over_r()

Real core::scoring::etable::coulomb::Coulomb::eval_dfa_elecE_dr_over_r ( Real const  dis2,
Real const  q1,
Real const  q2 
) const
inline

◆ initialize()

void core::scoring::etable::coulomb::Coulomb::initialize ( )

◆ max_dis()

Real core::scoring::etable::coulomb::Coulomb::max_dis ( ) const
inline

◆ max_dis2()

Real core::scoring::etable::coulomb::Coulomb::max_dis2 ( ) const
inline

References max_dis2_.

◆ min_dis()

Real core::scoring::etable::coulomb::Coulomb::min_dis ( ) const
inline

References min_dis_.

◆ min_dis2()

Real core::scoring::etable::coulomb::Coulomb::min_dis2 ( ) const
inline

References min_dis2_.

◆ no_dis_dep_die()

bool core::scoring::etable::coulomb::Coulomb::no_dis_dep_die ( ) const
inline

References no_dis_dep_die_.

◆ set_sigmoidal_die()

void core::scoring::etable::coulomb::Coulomb::set_sigmoidal_die ( bool const &  setting)
inline

◆ sigmoid_deps_dr()

Real core::scoring::etable::coulomb::Coulomb::sigmoid_deps_dr ( Real  R) const
inline

◆ sigmoid_eps()

Real core::scoring::etable::coulomb::Coulomb::sigmoid_eps ( Real  R) const
inline

◆ smooth_fa_elec()

bool core::scoring::etable::coulomb::Coulomb::smooth_fa_elec ( ) const
inline

References smooth_fa_elec_.

Member Data Documentation

◆ C0_

Real core::scoring::etable::coulomb::Coulomb::C0_
private

Precomputed constants.

Referenced by initialize().

◆ C1_

Real core::scoring::etable::coulomb::Coulomb::C1_
private

◆ C2_

Real core::scoring::etable::coulomb::Coulomb::C2_
private

◆ dEfac_

Real core::scoring::etable::coulomb::Coulomb::dEfac_
private

◆ die_

Real core::scoring::etable::coulomb::Coulomb::die_
private

Referenced by die(), and initialize().

◆ hi_poly_

numeric::CubicPolynomial core::scoring::etable::coulomb::Coulomb::hi_poly_
private

◆ hi_poly_end2_

Real core::scoring::etable::coulomb::Coulomb::hi_poly_end2_
private

Referenced by initialize().

◆ hi_poly_end_

Real core::scoring::etable::coulomb::Coulomb::hi_poly_end_
private

Referenced by initialize().

◆ hi_poly_start2_

Real core::scoring::etable::coulomb::Coulomb::hi_poly_start2_
private

◆ hi_poly_start_

Real core::scoring::etable::coulomb::Coulomb::hi_poly_start_
private

Referenced by initialize().

◆ low_poly_

numeric::CubicPolynomial core::scoring::etable::coulomb::Coulomb::low_poly_
private

◆ low_poly_end2_

Real core::scoring::etable::coulomb::Coulomb::low_poly_end2_
private

◆ low_poly_end_

Real core::scoring::etable::coulomb::Coulomb::low_poly_end_
private

Referenced by initialize().

◆ low_poly_start2_

Real core::scoring::etable::coulomb::Coulomb::low_poly_start2_
private

◆ low_poly_start_

Real core::scoring::etable::coulomb::Coulomb::low_poly_start_
private

Referenced by initialize().

◆ max_dis2_

Real core::scoring::etable::coulomb::Coulomb::max_dis2_
private

◆ max_dis_

Real core::scoring::etable::coulomb::Coulomb::max_dis_
private

Referenced by initialize(), and max_dis().

◆ min_dis2_

Real core::scoring::etable::coulomb::Coulomb::min_dis2_
private

Referenced by initialize(), and min_dis2().

◆ min_dis_

Real core::scoring::etable::coulomb::Coulomb::min_dis_
private

Referenced by initialize(), and min_dis().

◆ min_dis_score_

Real core::scoring::etable::coulomb::Coulomb::min_dis_score_
private

◆ no_dis_dep_die_

bool core::scoring::etable::coulomb::Coulomb::no_dis_dep_die_
private

◆ sigmoidal_D0_

Real core::scoring::etable::coulomb::Coulomb::sigmoidal_D0_
private

◆ sigmoidal_D_

Real core::scoring::etable::coulomb::Coulomb::sigmoidal_D_
private

◆ sigmoidal_die_

bool core::scoring::etable::coulomb::Coulomb::sigmoidal_die_
private

◆ sigmoidal_S_

Real core::scoring::etable::coulomb::Coulomb::sigmoidal_S_
private

◆ smooth_fa_elec_

bool core::scoring::etable::coulomb::Coulomb::smooth_fa_elec_
private

Referenced by initialize(), and smooth_fa_elec().


The documentation for this class was generated from the following files: